GENERAL INFO

Title: /funcionais/m06/SH2 opt_se-met_2SH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101793
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: C2H8SeS2
Calculation type: Geometry optimization
Method: DFT ( M06 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Se1 S10 2.457408
Se1 C2 1.954440
Se1 S12 2.456943
Se1 C6 1.954369
C2 H5 1.091912
C2 H4 1.089031
C2 H3 1.091825
C6 H9 1.091928
C6 H8 1.089041
C6 H7 1.091805
S10 H11 1.347491
S12 H13 1.347550

Total SCF energy

Value Units
Total Energy -3278.43298374 Eh
Nuclear Repulsion 563.17327201 Eh
Electronic Energy -3841.60625575 Eh
One Electron Energy -5675.41025175 Eh
Two Electron Energy 1833.80399600 Eh
Potential Energy -6571.28817560 Eh
Kinetic Energy 3292.85519186 Eh
Virial Ratio 1.99562015

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00497 -0.00658 -0.00161
y -0.00829 0.00489 -0.00340
z 6.72362 -6.25158 0.47204
μ [Debye] 1.19986

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3278.43298374 Eh
Final Single Point Energy -3278.43053888 Eh
Nuclear Repulsion 563.17327201 Eh
Zero point vibrational energy 0.0920634 Eh
Total enthalpy -3278.32894237 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01013753 Eh
Rotational entropy 0.01256643 Eh
Translational entropy 0.01966515 Eh
Final entropy 0.04236911 Eh
Final Gibbs free energy -3278.37131148 Eh

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